期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 838, 期 1-3, 页码 100-106出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2007.01.007
关键词
jahn-Teller and pseudo-Jahn-Teller effects; conical intersections; nonadiabatic coupling
We present a theoretical account of the Jahn-Teller (JT) and pseudo-Jahn-Teller (PJT) effects in the photoelectron spectrum of cyclopropane. The PJT interactions between the two JT split (X) over bar E-2' and (A) over bar E-2 electronic states of the cyclopropane radical cation are examined. Nuclear dynamical simulations on the resulting four coupled electronic states including fourteen relevant vibrational modes are carried out by a wave packet propagation approach employing the multiconfiguration time-dependent Hartree algorithm. The theoretical results are compared with recent experimental photoelectron spectroscopic data. (c) 2007 Elsevier B.V. All rights reserved.
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